(3S,4S)-1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 847313
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(C(=O)c2cc(c(n3cccc3)cc2)C)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C17H20N2O3/c1-12-10-13(4-5-14(12)18-7-2-3-8-18)17(22)19-9-6-15(20)16(21)11-19/h2-5,7-8,10,15-16,20-21H,6,9,11H2,1H3/t15-,16-/m0/s1
• InChIKey: GDWIPHBWDFPRCB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[3-methyl-4-(pyrrol-1-yl)benzoyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.373943
• LogD (pH = 7.4): 1.373943
• Log P: 1.3739432
• 摩尔折射率: 94.5448 cm^3
• 极化性: 32.621304 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.9
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2